#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000214
loop_
_publ_author_name
'Renaudin, J'
'Pannetier, J'
'de Kozak, A'
'Samouel, M'
'Ferey, G'
_publ_section_title
;
Complex copper(II) fluorides IV. Crystal structure of Ba₆ Cu₁₁
F₃₄: First evidence of trinuclear edge-sharing units and defective
NaCl-type blocks in crystal chemistry of fluorides
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              164
_journal_page_last               171
_journal_paper_doi               10.1016/0022-4596(86)90227-6
_journal_volume                  62
_journal_year                    1986
_chemical_formula_structural     'Ba6 Cu11 F34'
_chemical_formula_sum            'Ba6 Cu11 F34'
_chemical_name_systematic        'Barium copper(II) fluoride (6/11/34)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.98(2)
_cell_angle_beta                 73.88(2)
_cell_angle_gamma                70.42(2)
_cell_formula_units_Z            1
_cell_length_a                   7.490(1)
_cell_length_b                   10.031(2)
_cell_length_c                   10.271(3)
_cell_volume                     698.1
_exptl_crystal_density_meas      5.15
_refine_ls_R_factor_all          0.054
_cod_database_code               1000214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.7874(1) 0.3632(1) 0.6499(1) 1. 0 d
Ba2 Ba2+ 2 i 0.3609(1) 0.0930(1) 0.7181(1) 1. 0 d
Ba3 Ba2+ 2 i 0.3296(1) 0.3444(1) 0.0271(1) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 i 0.1840(2) 0.4838(1) 0.7064(1) 1. 0 d
Cu3 Cu2+ 2 i 0.2626(2) 0.2561(1) 0.3821(1) 1. 0 d
Cu4 Cu2+ 2 i 0.6989(2) 0.2547(1) 0.2799(1) 1. 0 d
Cu5 Cu2+ 2 i 0.8978(2) 0.2532(1) 0.9775(1) 1. 0 d
Cu6 Cu2+ 2 i 0.8120(2) 0.9905(1) 0.8176(1) 1. 0 d
F1 F1- 2 i 0.5758(9) 0.6435(7) 0.2627(7) 1. 0 d
F2 F1- 2 i 0.4391(8) 0.8858(6) 0.1070(6) 1. 0 d
F3 F1- 2 i 0.0763(9) 0.3959(7) 0.2953(6) 1. 0 d
F4 F1- 2 i 0.0547(8) 0.8774(6) 0.7003(6) 1. 0 d
F5 F1- 2 i 0.8515(9) 0.8519(6) 0.9922(6) 1. 0 d
F6 F1- 2 i 0.3268(9) 0.6168(6) 0.0764(6) 1. 0 d
F7 F1- 2 i 0.1889(10) 0.3891(7) 0.5208(6) 1. 0 d
F8 F1- 2 i 0.7176(9) 0.1489(7) 0.1345(6) 1. 0 d
F9 F1- 2 i 0.1243(10) 0.6011(7) 0.9009(6) 1. 0 d
F10 F1- 2 i 0.1052(9) 0.1394(6) 0.5363(6) 1. 0 d
F11 F1- 2 i 0.4562(8) 0.3812(6) 0.2511(6) 1. 0 d
F12 F1- 2 i 0.0678(9) 0.3487(7) 0.8013(7) 1. 0 d
F13 F1- 2 i 0.0591(9) 0.8723(7) 0.1673(6) 1. 0 d
F14 F1- 2 i 0.3214(8) 0.1357(6) 0.2312(5) 1. 0 d
F15 F1- 2 i 0.2426(8) 0.8972(6) 0.3827(6) 1. 0 d
F16 F1- 2 i 0.4987(8) 0.1410(6) 0.4304(6) 1. 0 d
F17 F1- 2 i 0.7025(9) 0.3807(6) 0.4035(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
F1- -1.000
